Receptor
PDB id Resolution Class Description Source Keywords
3V7Y 1.97 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH 5'-N-PROPARGYLAMINO-5'-DEOXYADENOSINE LISTERIA MONOCYTOGENES LIGAND-SCREENING BY CRYSTALLOGRAPHY TWO-DOMAIN KINASE INORPOLYPHOSPHATE/ATP-NAD KINASE 1 TRANSFERASE
Ref.: SCREENING AND IN SITU SYNTHESIS USING CRYSTALS OF A KINASE LEAD TO A POTENT ANTISTAPHYLOCOCCAL COMPOUND STRUCTURE V. 20 1107 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3N A:302;
A:303;
Valid;
Valid;
none;
none;
submit data
304.305 C13 H16 N6 O3 C#CCN...
CIT A:301;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DHU 2.33 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH A NOVEL INHIBITOR LISTERIA MONOCYTOGENES SEROVAR 1/2A (SATCC BAA-679 / EGD-E) TETRAMERIC NAD KINASE TRANSFERASE
Ref.: 8-THIOALKYL-ADENOSINE DERIVATIVES INHIBIT LISTERIA MONOCYTOGENES NAD KINASE THROUGH A NOVEL BINDING MO EUR.J.MED.CHEM. V. 124 1041 2016
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A3N; Similar ligands found: 270
No: Ligand ECFP6 Tc MDL keys Tc
1 A3N 1 1
2 XYA 0.651515 0.923077
3 ADN 0.651515 0.923077
4 RAB 0.651515 0.923077
5 AOC 0.64 0.924242
6 5N5 0.632353 0.953125
7 5CD 0.623188 0.878788
8 A4D 0.623188 0.923077
9 K38 0.597826 0.955224
10 EP4 0.597222 0.869565
11 DTA 0.589041 0.828571
12 M2T 0.589041 0.819444
13 3DH 0.586667 0.867647
14 6RE 0.584416 0.821918
15 MTA 0.581081 0.867647
16 AMP 0.571429 0.783784
17 A 0.571429 0.783784
18 LMS 0.571429 0.690476
19 J7C 0.56962 0.833333
20 K2K 0.565217 0.927536
21 SRA 0.564103 0.74359
22 AMP MG 0.564103 0.794521
23 GJV 0.5625 0.810811
24 ZAS 0.551282 0.830986
25 5AD 0.550725 0.815385
26 45A 0.55 0.763158
27 ABM 0.55 0.763158
28 A2D 0.55 0.786667
29 5AS 0.548781 0.689655
30 DSH 0.5375 0.859155
31 A12 0.536585 0.75641
32 BA3 0.536585 0.786667
33 AP2 0.536585 0.75641
34 K2W 0.536082 0.901408
35 AU1 0.535714 0.766234
36 V2G 0.534091 0.75
37 ADP 0.53012 0.786667
38 B4P 0.53012 0.786667
39 AP5 0.53012 0.786667
40 S4M 0.52439 0.782051
41 ADP BEF 0.52381 0.783784
42 SON 0.52381 0.734177
43 ADP MG 0.52381 0.783784
44 AT4 0.52381 0.75641
45 AN2 0.52381 0.776316
46 QXP 0.521739 0.73494
47 MAO 0.518072 0.75
48 M33 0.517647 0.776316
49 ADX 0.517647 0.710843
50 MHZ 0.517647 0.772152
51 CA0 0.517647 0.766234
52 NWW 0.513514 0.830769
53 SFG 0.511628 0.814286
54 H1Q 0.511628 0.773333
55 ATP 0.511628 0.786667
56 50T 0.511628 0.776316
57 KG4 0.511628 0.766234
58 ACP 0.511628 0.766234
59 HEJ 0.511628 0.786667
60 G5A 0.511364 0.689655
61 A7D 0.505882 0.869565
62 APR 0.505747 0.786667
63 AQP 0.505747 0.786667
64 PRX 0.505747 0.74359
65 APC 0.505747 0.75641
66 5FA 0.505747 0.786667
67 AR6 0.505747 0.786667
68 ANP 0.505618 0.766234
69 QXG 0.505263 0.72619
70 ADP PO3 0.5 0.783784
71 AGS 0.5 0.746835
72 Y3J 0.5 0.791045
73 R2V 0.5 0.73494
74 7D7 0.5 0.808824
75 AD9 0.5 0.766234
76 RBY 0.5 0.75641
77 APC MG 0.5 0.763158
78 ADV 0.5 0.75641
79 ATP MG 0.5 0.783784
80 8X1 0.494624 0.666667
81 ANP MG 0.494505 0.753247
82 A5A 0.494505 0.674419
83 BEF ADP 0.494382 0.763158
84 5X8 0.494253 0.855072
85 SSA 0.48913 0.689655
86 V47 0.48913 0.826087
87 ACQ 0.488889 0.766234
88 GAP 0.488889 0.789474
89 T99 0.488889 0.75641
90 TAT 0.488889 0.75641
91 54H 0.483871 0.659091
92 52H 0.483871 0.651685
93 VMS 0.483871 0.659091
94 5AL 0.483516 0.753247
95 8LE 0.483516 0.725
96 A5D 0.483146 0.828571
97 SA8 0.483146 0.810811
98 A3G 0.481928 0.897059
99 NEC 0.481928 0.865672
100 3AM 0.481481 0.77027
101 QA7 0.478723 0.725
102 5CA 0.478723 0.689655
103 TSB 0.478723 0.686047
104 MAP 0.478723 0.746835
105 53H 0.478723 0.651685
106 VO4 ADP 0.478261 0.74359
107 ALF ADP 0.478261 0.725
108 ATF 0.478261 0.75641
109 SAH 0.477778 0.830986
110 SAI 0.477778 0.819444
111 OOB 0.473684 0.753247
112 9ZA 0.473684 0.716049
113 9ZD 0.473684 0.716049
114 8LH 0.473118 0.75641
115 S7M 0.473118 0.766234
116 6YZ 0.473118 0.766234
117 SRP 0.473118 0.75641
118 SAM 0.472527 0.766234
119 P5A 0.469388 0.659341
120 NWQ 0.469136 0.80597
121 DSZ 0.46875 0.670455
122 NSS 0.46875 0.670455
123 LSS 0.46875 0.637363
124 4AD 0.46875 0.746835
125 0UM 0.46875 0.8
126 ADQ 0.46875 0.789474
127 HQG 0.468085 0.776316
128 AAT 0.467391 0.835616
129 EEM 0.467391 0.766234
130 N5O 0.464286 0.855072
131 00A 0.463918 0.716049
132 DLL 0.463918 0.753247
133 AHX 0.463918 0.75
134 NVA LMS 0.463918 0.630435
135 K2H 0.463918 0.926471
136 DAL AMP 0.463158 0.753247
137 A22 0.463158 0.776316
138 8LQ 0.463158 0.734177
139 KY2 0.463158 0.813333
140 K3H 0.460784 0.914286
141 ADP BMA 0.459184 0.789474
142 5SV 0.458333 0.707317
143 8QN 0.458333 0.753247
144 OZV 0.458333 0.786667
145 25A 0.458333 0.763158
146 S8M 0.458333 0.797297
147 SMM 0.457447 0.7375
148 B5V 0.454545 0.734177
149 GSU 0.454545 0.651685
150 A3S 0.454545 0.882353
151 3AD 0.454545 0.878788
152 KAA 0.454545 0.666667
153 A3R 0.453608 0.782051
154 KYB 0.453608 0.813333
155 AMO 0.453608 0.75641
156 PAJ 0.453608 0.740741
157 A1R 0.453608 0.782051
158 N5A 0.453488 0.852941
159 2AM 0.451219 0.783784
160 B5M 0.45098 0.725
161 YLA 0.45045 0.746988
162 NB8 0.45 0.728395
163 TXA 0.45 0.75641
164 JB6 0.45 0.716049
165 PTJ 0.45 0.707317
166 BIS 0.45 0.7375
167 8Q2 0.449541 0.685393
168 JNT 0.44898 0.789474
169 A3P 0.448276 0.76
170 YSA 0.446602 0.651685
171 KL2 0.444444 0.733333
172 OAD 0.444444 0.766234
173 LEU LMS 0.444444 0.644444
174 9X8 0.444444 0.746835
175 3UK 0.444444 0.74359
176 A3T 0.444444 0.895522
177 GEK 0.443299 0.797297
178 4UV 0.442308 0.746835
179 AMP DBH 0.442308 0.766234
180 PR8 0.44 0.731707
181 LAD 0.44 0.740741
182 WAQ 0.44 0.716049
183 CC5 0.44 0.863636
184 KY8 0.44 0.835616
185 7D5 0.439024 0.727273
186 FA5 0.436893 0.734177
187 K3K 0.436893 0.926471
188 8PZ 0.436893 0.670455
189 1ZZ 0.435644 0.682353
190 3OD 0.435644 0.766234
191 9K8 0.435644 0.630435
192 FYA 0.435644 0.753247
193 SXZ 0.435644 0.766234
194 ME8 0.435644 0.702381
195 OVE 0.435294 0.753247
196 62X 0.434343 0.759494
197 4UU 0.433962 0.746835
198 B1U 0.432692 0.617021
199 XAH 0.432692 0.722892
200 KY5 0.431373 0.859155
201 MYR AMP 0.431373 0.682353
202 25L 0.431373 0.776316
203 K15 0.43 0.779221
204 A6D 0.43 0.734177
205 K3E 0.428571 0.941176
206 QQX 0.428571 0.705128
207 9SN 0.427184 0.707317
208 NX8 0.425532 0.847222
209 NWZ 0.423913 0.833333
210 RP1 0.423529 0.717949
211 ACK 0.423529 0.753425
212 QQY 0.423529 0.714286
213 SP1 0.423529 0.717949
214 ATP A 0.423077 0.773333
215 KMQ 0.423077 0.779221
216 ATP A A A 0.423077 0.773333
217 B5Y 0.423077 0.725
218 YLP 0.422018 0.705882
219 BS5 0.421053 0.67033
220 ARG AMP 0.420561 0.714286
221 AFH 0.420561 0.740741
222 7MD 0.420561 0.743902
223 PAP 0.419355 0.773333
224 KYE 0.419048 0.792208
225 D3Y 0.418367 0.857143
226 NAI 0.418182 0.759494
227 4UW 0.418182 0.719512
228 3L1 0.417722 0.84058
229 3D1 0.417722 0.84058
230 MTP 0.417722 0.791667
231 KB1 0.417476 0.8
232 KH3 0.416667 0.792208
233 4YB 0.416667 0.637363
234 CMP 0.41573 0.767123
235 2BA 0.41573 0.756757
236 A2P 0.41573 0.746667
237 AF3 ADP 3PG 0.414414 0.698795
238 2VA 0.413043 0.869565
239 AHZ 0.412844 0.682353
240 2FA 0.4125 0.857143
241 6MD 0.4125 0.880597
242 26A 0.4125 0.855072
243 G3A 0.411215 0.728395
244 7C5 0.411215 0.763158
245 AP0 0.410714 0.75
246 YLC 0.410714 0.743902
247 YLB 0.410714 0.705882
248 48N 0.409091 0.728395
249 NO7 0.408163 0.826667
250 GA7 0.407407 0.779221
251 AR6 AR6 0.407407 0.763158
252 G5P 0.407407 0.728395
253 5F1 0.407407 0.771429
254 PPS 0.40625 0.690476
255 EU9 0.405405 0.694118
256 DND 0.405405 0.75641
257 7D3 0.404494 0.730769
258 NVA 2AD 0.404255 0.821918
259 GTA 0.40367 0.702381
260 DQV 0.40367 0.776316
261 KXW 0.40367 0.835616
262 TAD 0.40367 0.719512
263 IOT 0.403509 0.697674
264 649 0.401786 0.623656
265 WSA 0.401786 0.659091
266 N37 0.401786 0.819444
267 SO8 0.4 0.857143
268 HZ2 0.4 0.837838
269 VRT 0.4 0.833333
270 LAQ 0.4 0.682353
Similar Ligands (3D)
Ligand no: 1; Ligand: A3N; Similar ligands found: 79
No: Ligand Similarity coefficient
1 IMP 0.9546
2 FMP 0.9493
3 XMP 0.9420
4 5GP 0.9335
5 Z8B 0.9328
6 G 0.9301
7 IRP 0.9262
8 DA 0.9231
9 MCF 0.9211
10 AMZ 0.9200
11 8OP 0.9195
12 6CG 0.9189
13 D5M 0.9153
14 DGP 0.9120
15 71V 0.9110
16 RVP 0.9104
17 U5P 0.9101
18 IMU 0.9073
19 8BR 0.9067
20 8GM 0.9056
21 C2R 0.9046
22 C5P 0.9031
23 5FU 0.9028
24 5BU 0.9024
25 FNU 0.9022
26 TKW 0.9017
27 DI 0.9016
28 DG 0.9016
29 AS 0.9012
30 93A 0.9002
31 6MZ 0.8989
32 6MA 0.8988
33 G7M 0.8981
34 FMC 0.8973
35 U4S 0.8966
36 5FD 0.8942
37 PFU 0.8931
38 TMP 0.8927
39 UFP 0.8921
40 DBM 0.8920
41 NUP 0.8919
42 BMQ 0.8916
43 UA2 0.8915
44 5NB 0.8915
45 UMP 0.8912
46 UP6 0.8905
47 ARJ 0.8898
48 NIA 0.8897
49 JLN 0.8897
50 NMN 0.8893
51 EO7 0.8884
52 AD3 0.8884
53 1DA 0.8880
54 NOS 0.8873
55 AFX 0.8869
56 IMH 0.8867
57 PRH 0.8857
58 GMP 0.8853
59 HPR 0.8830
60 6OG 0.8807
61 NOC 0.8802
62 TBN 0.8762
63 8OG 0.8761
64 GDP 0.8728
65 CFE 0.8718
66 2GE 0.8707
67 5ID 0.8694
68 FMB 0.8662
69 NCN 0.8660
70 EKH 0.8643
71 U6M 0.8642
72 PUR 0.8632
73 T7O 0.8610
74 4X2 0.8594
75 4UO 0.8577
76 FTU 0.8563
77 FAI 0.8549
78 9L3 0.8545
79 Q2S 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DHU; Ligand: 5A8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5dhu.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DHU; Ligand: 5A8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5dhu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5DHU; Ligand: 5A8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5dhu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5DHU; Ligand: 5A8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5dhu.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
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